ethyl 3-(4-bromophenyl)-7-(methanesulfonyloxy)-4-oxo-4H-chromene-2-carboxylate

• ChemBase编号: 193627
• 分子式: C19H15BrO7S
• 平均质量: 467.2872
• 单一同位素质量: 465.97218582
• SMILES: c1(c(c(=O)c2c(o1)cc(OS(=O)(=O)C)cc2)c1ccc(cc1)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2cc(ccc2c(=O)c1c1ccc(cc1)Br)OS(=O)(=O)C
• InChI: InChI=1S/C19H15BrO7S/c1-3-25-19(22)18-16(11-4-6-12(20)7-5-11)17(21)14-9-8-13(10-15(14)26-18)27-28(2,23)24/h4-10H,3H2,1-2H3
• InChIKey: ZOXKGZIWZNXHQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(4-bromophenyl)-7-(methanesulfonyloxy)-4-oxo-4H-chromene-2-carboxylate
• IUPAC传统名: ethyl 3-(4-bromophenyl)-7-(methanesulfonyloxy)-4-oxochromene-2-carboxylate

登记号

• PubChem SID: 164249537
• PubChem CID: 1563741

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5722826
• LogD (pH = 7.4): 3.5722826
• Log P: 3.5722826
• 摩尔折射率: 104.9194 cm^3
• 极化性: 41.196655 Å^3
• 极化表面积: 95.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds